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HAL59 results

Density functional: MN12SX

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(BJ)
1 PCH_PhBr PCH PhBr -1 1 1 0.85 -0.69 -0.14
2 NCH_PhBr NCH PhBr -1 1 1 1.15 -0.83 -0.51
3 NH3_PhBr NH3 PhBr -1 1 1 2.02 -0.67 -0.35
4 MeI_PCH MeI PCH -1 1 1 0.85 -0.44 0.24
5 MeI_NCH MeI NCH -1 1 1 1.42 -0.47 -0.08
6 MeI_NH3 MeI NH3 -1 1 1 2.73 -0.22 0.17
7 PCH_PhI PCH PhI -1 1 1 0.92 -0.56 0.16
8 NCH_PhI NCH PhI -1 1 1 1.87 -0.62 -0.20
9 NH3_PhI NH3 PhI -1 1 1 3.33 -0.45 -0.04
10 PCH_F3CI PCH F3CI -1 1 1 0.89 -0.60 0.09
11 NCH_F3CI NCH F3CI -1 1 1 3.61 -0.86 -0.43
12 NH3_F3CI NH3 F3CI -1 1 1 5.88 -0.85 -0.43
13 BrBr_PCH BrBr PCH -1 1 1 1.18 -0.80 -0.24
14 BrBr_NCH BrBr NCH -1 1 1 3.61 -0.98 -0.63
15 BrBr_NH3 BrBr NH3 -1 1 1 7.29 -0.70 -0.36
16 PCH_NBS PCH NBS -1 1 1 1.19 -1.00 -0.40
17 NCH_NBS NCH NBS -1 1 1 4.32 -1.50 -1.12
18 NH3_NBS NH3 NBS -1 1 1 8.02 -1.90 -1.53
19 PCH_FCl PCH FCl -1 1 1 1.16 -0.60 -0.21
20 NCH_FCl NCH FCl -1 1 1 4.81 -0.73 -0.49
21 NH3_FCl NH3 FCl -1 1 1 10.54 -0.55 -0.33
22 PCH_NIS PCH NIS -1 1 1 1.53 -0.79 0.01
23 NCH_NIS NCH NIS -1 1 1 5.91 -1.20 -0.71
24 NH3_NIS NH3 NIS -1 1 1 10.99 -1.48 -1.01
25 PCH_FBr PCH FBr -1 1 1 2.07 -1.12 -0.57
26 NCH_FBr NCH FBr -1 1 1 7.53 -1.94 -1.62
27 NH3_FBr NH3 FBr -1 1 1 15.30 -2.17 -1.87
28 FI_PCH FI PCH -1 1 1 2.74 -1.05 -0.26
29 FI_NCH FI NCH -1 1 1 9.33 -1.58 -1.12
30 FI_NH3 FI NH3 -1 1 1 17.11 -1.70 -1.28
31 MeI_FCCH MeI FCCH -1 1 1 0.50 -0.64 -0.35
32 BrBr_FCCH BrBr FCCH -1 1 1 0.74 -0.92 -0.68
33 FI_FCCH FI FCCH -1 1 1 0.29 -0.47 -0.35
34 MeI_FMe MeI FMe -1 1 1 1.70 -0.61 -0.16
35 BrBr_FMe BrBr FMe -1 1 1 2.87 -1.06 -0.69
36 FI_FMe FI FMe -1 1 1 5.97 -1.26 -0.80
37 MeI_OCH2 MeI OCH2 -1 1 1 2.39 -0.64 -0.14
38 BrBr_OCH2 BrBr OCH2 -1 1 1 4.41 -1.13 -0.72
39 FI_OCH2 FI OCH2 -1 1 1 9.94 -1.74 -1.25
40 MeI_OPH3 MeI OPH3 -1 1 1 3.34 -0.49 0.42
41 BrBr_OPH3 BrBr OPH3 -1 1 1 5.95 -1.29 -0.58
42 FI_OPH3 FI OPH3 -1 1 1 13.36 -1.81 -0.93
43 MeI_pyr MeI pyr -1 1 1 3.61 -1.22 -0.30
44 BrBr_pyr BrBr pyr -1 1 1 9.07 -2.50 -1.65
45 FI_pyr FI pyr -1 1 1 20.34 -3.76 -2.65
46 11_benF3-benA 11_benF3-benB 11_benF3-benAB 1 1 -1 4.40 -1.25 1.00
47 12_benF6-benA 12_benF6-benB 12_benF6-benAB 1 1 -1 6.12 -1.80 0.66
48 19_benCl-acetoneA 19_benCl-acetoneB 19_benCl-acetoneAB 1 1 -1 1.49 -0.95 -0.39
49 20_benBr-acetoneA 20_benBr-acetoneB 20_benBr-acetoneAB 1 1 -1 2.43 -1.06 -0.37
50 21_benI-acetoneA 21_benI-acetoneB 21_benI-acetoneAB 1 1 -1 3.46 -0.81 0.05
51 22_benCl-Nm3A 22_benCl-Nm3B 22_benCl-Nm3AB 1 1 -1 2.11 -1.17 -0.39
52 23_benBr-Nm3A 23_benBr-Nm3B 23_benBr-Nm3AB 1 1 -1 3.78 -1.79 -0.78
53 24_benI-Nm3A 24_benI-Nm3B 24_benI-Nm3AB 1 1 -1 5.81 -1.92 -0.58
54 25_benBr-mSHA 25_benBr-mSHB 25_benBr-mSHAB 1 1 -1 2.32 -0.88 -0.10
55 26_benI-mSHA 26_benI-mSHB 26_benI-mSHAB 1 1 -1 3.08 -0.78 0.22
56 27_CH3Br-benA 27_CH3Br-benB 27_CH3Br-benAB 1 1 -1 1.81 -0.82 0.24
57 28_CH3I-benA 28_CH3I-benB 28_CH3I-benAB 1 1 -1 2.48 -0.56 0.88
58 29_CF3Br-benA 29_CF3Br-benB 29_CF3Br-benAB 1 1 -1 3.11 -0.91 0.24
59 30_CF3I-benA 30_CF3I-benB 30_CF3I-benAB 1 1 -1 3.91 -0.78 0.76
MD -1.09 -0.42
MAD 1.09 0.59
RMSD 1.24 0.78